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A fast and an easy-to-set large-scale docking webserver for prospective virtual screening

Our istar paper has been just published [PDF]. We were motivated by the desire to automate large-scale docking and thus have developed a freely-available web platform called istar. Without tedious software installation, users can submit jobs using our website. The functionalities of the istar website include:

filtering ligands by desired molecular properties and previewing the number of ligands to dock (a maximum of 17,224,424 ligands from the All Clean subset of the ZINC database are available).

monitoring job progress in real time.

idock, a significantly faster version of the already fast Autodock Vina, for pose generation (idock achieves comparable success rates while being between 9 and 38 times faster).

binding affinity predicted by the first version of RF-Score, a pioneering machine-learning scoring function [PDF].

visualizing ligand conformations and outputting free energy and ligand efficiency predicted by idock, putative hydrogen bonds, and supplier information for easy purchase. These are useful features commonly lacked on other online docking platforms.